methyl 3-azido-2-[(2-ethoxy-2-oxoethyl)amino]propanoate

C8H14N4O4 — CID 75040874

IUPACmethyl 3-azido-2-[(2-ethoxy-2-oxoethyl)amino]propanoate
SMILESCCOC(=O)CNC(CN=[N+]=[N-])C(=O)OC
InChIInChI=1S/C8H14N4O4/c1-3-16-7(13)5-10-6(4-11-12-9)8(14)15-2/h6,10H,3-5H2,1-2H3
InChIKeyKAVGFIRFISYHDO-UHFFFAOYSA-N
MW230.22 g/mol
LogP-0.01
Rot. Bonds7

About methyl 3-azido-2-[(2-ethoxy-2-oxoethyl)amino]propanoate

methyl 3-azido-2-[(2-ethoxy-2-oxoethyl)amino]propanoate (PubChem CID 75040874) has the molecular formula C8H14N4O4 and a molecular weight of 230.22 g/mol. Its IUPAC name is methyl 3-azido-2-[(2-ethoxy-2-oxoethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-azido-2-[(2-ethoxy-2-oxoethyl)amino]propanoate
PubChem CID75040874
Molecular FormulaC8H14N4O4
Molecular Weight230.22 g/mol
Exact Mass230.10
IUPAC Namemethyl 3-azido-2-[(2-ethoxy-2-oxoethyl)amino]propanoate
SMILESCCOC(=O)CNC(CN=[N+]=[N-])C(=O)OC
InChIInChI=1S/C8H14N4O4/c1-3-16-7(13)5-10-6(4-11-12-9)8(14)15-2/h6,10H,3-5H2,1-2H3
InChIKeyKAVGFIRFISYHDO-UHFFFAOYSA-N
XLogP-0.01
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-azido-2-[(2-ethoxy-2-oxoethyl)amino]propanoate?
The IUPAC name of methyl 3-azido-2-[(2-ethoxy-2-oxoethyl)amino]propanoate (CID 75040874) is methyl 3-azido-2-[(2-ethoxy-2-oxoethyl)amino]propanoate.
What is the SMILES notation for methyl 3-azido-2-[(2-ethoxy-2-oxoethyl)amino]propanoate?
The canonical SMILES for methyl 3-azido-2-[(2-ethoxy-2-oxoethyl)amino]propanoate is CCOC(=O)CNC(CN=[N+]=[N-])C(=O)OC.
What is the InChIKey of methyl 3-azido-2-[(2-ethoxy-2-oxoethyl)amino]propanoate?
The InChIKey is KAVGFIRFISYHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O4/c1-3-16-7(13)5-10-6(4-11-12-9)8(14)15-2/h6,10H,3-5H2,1-2H3.
What are the key properties of methyl 3-azido-2-[(2-ethoxy-2-oxoethyl)amino]propanoate?
methyl 3-azido-2-[(2-ethoxy-2-oxoethyl)amino]propanoate has a molecular weight of 230.22 g/mol, XLogP of -0.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-azido-2-[(2-ethoxy-2-oxoethyl)amino]propanoate is sourced from PubChem (CID 75040874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).